This program calculates the isotopic distribution/pattern of a given chemical species.
Project description
pyISOPACh - ISOtope PAttern Calculator
This is a sister package of the DIMEdb project. This program calculates the isotopic distribution/pattern of a given chemical species.
Example Usage
# Import the package into python
>>> import pyisopach
# Create Molecule object for Sucrose
>>> mol = pyisopach.Molecule("C12H22O11")
# Return molecular weight
>>> mol.molecular_weight
342.2970125766493
# Calculate isotopic distribution/pattern
>>> mol.isotopic_distribution()
(array([342.11621155, 343.11956639, 344.12045733]), array([100. , 12.97887395, 2.260493 ]))
License
Code released under the MIT license.
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pyisopach-0.1.tar.gz
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